Showing metabocard for DG(13:0/i-18:0/0:0) (BMDB0064523)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:45:15 UTC
Update Date2020-04-22 15:59:44 UTC
BMDB IDBMDB0064523
Secondary Accession Numbers
  • BMDB64523
Metabolite Identification
Common NameDG(13:0/i-18:0/0:0)
DescriptionDG(13:0/i-18:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(13:0/i-18:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Animal fats-2-isooctadecanoyl-sn-glycerolHMDB
DiglycerideHMDB
Diacylglycerol(31:0)HMDB
DAG(31:0)HMDB
Diacylglycerol(13:0/i-18:0)HMDB
DG(13:0/I-18:0)HMDB
1-Tridecyloyl-2-isooctadecanoyl-sn-glycerolHMDB
DG(31:0)HMDB
DiacylglycerolHMDB
DAG(13:0/I-18:0)HMDB
DG(13:0/i-18:0/0:0)Lipid Annotator
Chemical FormulaC34H66O5
Average Molecular Weight554.897
Monoisotopic Molecular Weight554.491025225
IUPAC Name(2S)-1-hydroxy-3-(tridecanoyloxy)propan-2-yl 16-methylheptadecanoate
Traditional Name(2S)-1-hydroxy-3-(tridecanoyloxy)propan-2-yl 16-methylheptadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C34H66O5/c1-4-5-6-7-8-9-15-18-21-24-27-33(36)38-30-32(29-35)39-34(37)28-25-22-19-16-13-11-10-12-14-17-20-23-26-31(2)3/h31-32,35H,4-30H2,1-3H3/t32-/m0/s1
InChI KeyYZQQDCOKLXIUNE-YTTGMZPUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.61ALOGPS
logP11.4ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity163.05 m³·mol⁻¹ChemAxon
Polarizability72.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-02gc-7922101000-d29b1f20d03b2c51cfdaView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(13:0/i-18:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-661e7490c4a4f33750c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00du-0099090000-20f00545376168d40282View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-0099090000-c09e0cd399c7188b77d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-6ba60dd2741c679ba5aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00du-0088090000-57dc8d5d1c0e9e53f02aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-0088090000-b3e004864444ed4e9239View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w30-1090040000-5fc6a98e1fb6740ae35bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2193010000-1757093f035af8b57e29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08gj-1590000000-74fdafb4705bf7d0ba80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000090000-40ef0979f3418634589bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000090000-40ef0979f3418634589bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03do-0099010000-1c3cce9eebceb2d7c7d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066u-3295050000-d2fe96649d48b6f0a939View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-6791010000-85933211ba85b60a900cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9320000000-0b2254bacc7f73cef31eView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093251
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065212
KNApSAcK IDNot Available
Chemspider ID74858122
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802238
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available